4-benzhydryl-N-ethylpiperazine-1-carbothioamide

C20H25N3S — CID 796303

IUPAC4-benzhydryl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H25N3S/c1-2-21-20(24)23-15-13-22(14-16-23)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24)
InChIKeyKOEFAJPQUODCSX-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.29
Rot. Bonds4

About 4-benzhydryl-N-ethylpiperazine-1-carbothioamide

4-benzhydryl-N-ethylpiperazine-1-carbothioamide (PubChem CID 796303) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-benzhydryl-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-ethylpiperazine-1-carbothioamide
PubChem CID796303
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-benzhydryl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H25N3S/c1-2-21-20(24)23-15-13-22(14-16-23)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24)
InChIKeyKOEFAJPQUODCSX-UHFFFAOYSA-N
XLogP3.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-ethylpiperazine-1-carbothioamide (CID 796303) is 4-benzhydryl-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-ethylpiperazine-1-carbothioamide?
The InChIKey is KOEFAJPQUODCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-2-21-20(24)23-15-13-22(14-16-23)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24).
What are the key properties of 4-benzhydryl-N-ethylpiperazine-1-carbothioamide?
4-benzhydryl-N-ethylpiperazine-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 796303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).